PuSb(H3Pd)2
Alexandria ALEXAlex-ID: agm007706512 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_755_spg15
Sb8Pd11 H4Pd PuH3 H2
2025-05-27 20:00:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007706512).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
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# CIF generated by HEAS from Alexandria entry agm007706512
data_agm007706512
_cell_length_a 4.50681
_cell_length_b 7.12559
_cell_length_c 7.13333
_cell_angle_alpha 107.51737
_cell_angle_beta 94.60079
_cell_angle_gamma 94.60010
_cell_volume 216.43432
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu1 Pu 0.75022 0.17009 0.83083 1.00000
Pu2 Pu 0.24978 0.82991 0.16917 1.00000
Sb1 Sb 0.74958 0.61413 0.38661 1.00000
Sb2 Sb 0.25042 0.38587 0.61339 1.00000
H1 H 0.70359 0.68999 0.06605 1.00000
H2 H 0.79571 0.93272 0.30883 1.00000
H3 H 0.29641 0.31001 0.93395 1.00000
H4 H 0.20429 0.06728 0.69117 1.00000
H5 H 0.99222 0.86931 0.86894 1.00000
H6 H 0.50786 0.13095 0.13108 1.00000
H7 H 0.00778 0.13069 0.13106 1.00000
H8 H 0.49214 0.86905 0.86892 1.00000
H9 H 0.92846 0.47859 0.82056 1.00000
H10 H 0.57287 0.17882 0.52181 1.00000
H11 H 0.07154 0.52141 0.17944 1.00000
H12 H 0.42713 0.82118 0.47819 1.00000
Pd1 Pd 0.20488 0.82344 0.66397 1.00000
Pd2 Pd 0.29501 0.33603 0.17720 1.00000
Pd3 Pd 0.79512 0.17656 0.33603 1.00000
Pd4 Pd 0.70499 0.66397 0.82280 1.00000
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